期刊
INORGANIC CHEMISTRY
卷 48, 期 16, 页码 7740-7749出版社
AMER CHEMICAL SOC
DOI: 10.1021/ic900585p
关键词
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资金
- National Natural Science Foundation of China [20490210, 20631040, 20602035, 20771099]
- MOST of China [20631040, 20771099, 2006CB601103, 2006DFA42610]
Quantum-chemistry methods were explored to investigate the electronic structures, injection and transport properties, absorption and phosphorescence mechanism of a series of blue-emitting Ir(III) complexes {[(F-2-ppy)(2)Ir(pta -X/pyN4)], where F-2-ppy = (2,4-difluoro)phenylpyridine; pta = pyridine-1,2,4-triazole; X = phenyl(1); p-tolyl (2); 2,6-difluororophenyl (3); -CF3 (4), and pyN4 = pyridine-1,2,4-tetrazolate (5)}, which are used as emitters in organic light-emitting diodes (OLEDs). The mobility of hole and electron were studied computationally based on the Marcus theory. Calculations of Ionization potentials (IPs) and electron affinities (EAs) were used to evaluate the injection abilities of holes and electrons into these complexes. The reasons for the lower EL efficiency and phosphorescence quantum yields in 3-5 than in land 2 have been investigated. These new structure-property relationships can guide an improved design and optimization of OLED devices based on blue-emitting phosphorescent Ir(III) complexes.
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